18.8k citations · 25.1k across the 56 of their papers we have counts for
10 papers · 1 filter
Non-Fourier heat transport in nanosystems
Giuliano Benenti, Davide Donadio, Stefano Lepri +1
Energy transfer in small nanosized systems can be very different from that in their macroscopic counterparts due to reduced dimensionality, interaction with surfaces, disorder, and…
An efficient thermal diode with ballistic spacer
Shunda Chen, Davide Donadio, Giuliano Benenti +1
Thermal rectification is of importance not only for fundamental physics, but also for potential applications in thermal manipulations and thermal management. However, thermal recti…
From classical to quantum and back: Hamiltonian coupling of classical and Path Integral models of atoms
Karsten Kreis, Mark E. Tuckerman, Davide Donadio +2
In computer simulations, quantum delocalization of atomic nuclei can be modeled making use of the Path Integral (PI) formulation of quantum statistical mechanics. This approach, ho…
Statistical Mechanics of Hamiltonian Adaptive Resolution Simulations
Pep Español, Rafael Delgado-Buscalioni, Ralf Everaers +3
The Adaptive Resolution Scheme (AdResS) is a hybrid scheme that allows one to treat a molecular system with different levels of resolution depending on the location of the molecule…
Monte Carlo adaptive resolution simulation of multicomponent molecular liquids
Raffaello Potestio, Pep Español, Rafael Delgado-Buscalioni +3
Complex soft matter systems can be efficiently studied with the help of adaptive resolution simulation methods, concurrently employing two levels of resolution in different regions…
Hamiltonian adaptive resolution simulation for molecular liquids
Raffaello Potestio, Sebastian Fritsch, Pep Espanol +4
Adaptive resolution schemes allow the simulation of a molecular fluid treating simultaneously different subregions of the system at different levels of resolution. In this work we…
Surface Induced Crystallization in Supercooled Tetrahedral Liquids
T. Li, D. Donadio, L. M. Ghiringhelli +1
Freezing is a fundamental physical phenomenon that has been studied over many decades; yet the role played by surfaces in determining nucleation has remained elusive. Here we repor…
Canonical sampling through velocity-rescaling
Giovanni Bussi, Davide Donadio, Michele Parrinello
We present a new molecular dynamics algorithm for sampling the canonical distribution. In this approach the velocities of all the particles are rescaled by a properly chosen random…
Topological defects and bulk melting of hexagonal ice
Davide Donadio, Paolo Raiteri, Michele Parrinello
We use classical molecular dynamics combined with the recently developed metadynamics method [A. Laio and M. Parrinello, Procs. Natl. Acad. Sci. USA 99, 20 (2002)] to study the pro…
Evolution of the structure of amorphous ice - from low-density amorphous (LDA) through high-density amorphous (HDA) to very high-density amorphous (VHDA) ice
R. Martonak, D. Donadio, M. Parrinello
We report results of molecular dynamics simulations of amorphous ice for pressures up to 22.5 kbar. The high-density amorphous ice (HDA) as prepared by pressure-induced amorphizati…